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24篇 您的检索式：作者名="Bligaard"

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	题名	作者	年代	出处	被引量
1	Genetic algorithms for computational materials discovery accelerated by machine learning显示文摘Materials discovery is increasingly being impelled by machine learning methods that rely on pre-existing datasets.Where datasets are lacking,unbiased data generation can be achieved with genetic algorithms.Here a machine learning model is trained on-the-fly as a computationally inexpensive energy predictor before analyzing how to augment convergence in genetic algorithm-based approaches by using the model as a surrogate.This leads to a machine learning accelerated genetic algorithm combining robust qualities of the genetic algorithm with rapid machine learning.The approach is used to search for stable,compositionally variant,geometrically similar nanoparticle alloys to illustrate its capability for accelerated materials discovery,e.g.,nanoalloy catalysts.The machine learning accelerated approach,in this case,yields a 50-fold reduction in the number of required energy calculations compared to a traditional“brute force”genetic algorithm.This makes searching through the space of all homotops and compositions of a binary alloy particle in a given structure feasible,using density functional theory calculations.	Paul C.Jennings Steen Lysgaard Jens Strabo Hummelshøj Tejs Vegge Thomas Bligaard	2019	npj Computational Materials2019，，1：	5
2	on the role of surface modifications of palladium catalysts in the selective hydrogenation of acetylene 显示文摘	Felix Studt Frank Abild-Pedersen Thomas Bligaard Angew	2008	Chem Int Ed2008，47，：	1
3	Toward Computational Screening in Heterogeneous Catalysis: Pareto-Optimal Meth- anation Catalysts 显示文摘	Andersson M P Bligaard T Kustov A	2006	Journal of Catalysis2006，，239：	1
4	Trends in the exchange current for hydrogen evolution显示文摘	N?rskov J K Bligaard T Logadottir A	2005	Journal of the Electrochemical Society2005，152，3：	1
5	Towards the computational design of solid catalysts 显示文摘	Norskov J K Bligaard T Rossmeisl J	2009	Nature Chem2009，1，1：	1
6	Identification of non-precious metal alloy catalysts for selective hydrogenation ofacetylene显示文摘	Studt F Abild-Pedersen F Bligaard T	2008	Science2008，320，：	1
7	The Bronsted-Evans-Polanyi relation and the volcano curvein heterogeneous catalysis显示文摘	Bligaard T Norskov J K Dahl S	2004	J Catal2004，224，1：	1
8	Discovery of technical methanation catalysts based on computational screening显示文摘	Jens Sehested Kasper Emil Larsen Arkady L. Kustov Anne Mette Frey Tue Johannessen Thomas Bligaard Martin P. Andersson Jens K. N?rskov Claus Hviid Christensen	2007	Topics in Catalysis (-)2007，，1：	1
9	Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene显示文摘	STUDT F ABILD-PEDERSEN F BLIGAARD T	2008	Science2008，320，5881：	1
10	Sulfur poisoning and regeneration of the Ag/?-AI203 catalyst for H2-assisted SCR of NOx by ammonia显示文摘	Doronkin D E Khan T S Bligaard T	2012	Applied Catalysis B: Environmental2012，，：	1
11	Trends in the Ex- change Current for Hydrogen Evolution 显示文摘	Noerskov J K Bligaard T Logadottir A	2005	J Electrochem Soc2005，152，3：	1
12	Trends in the exchange current for hydrogen evolution显示文摘	Norskov J K Bligaard T Logadottir A	2005	Journal of the Electrochemical Society2005，152，：	1
13	Structure sensitivity of the methanationreaction: H2-induced CO dissociation on nickel surfaces显示文摘	Andersson M P Abild-Pedersen F Remediakis I N Bligaard T Jones G Engbeek J Lytken O Horch S Nielsen J H Sehested J Rostrup-Nielsen J R Norskov JK Chorkendorff I	2008	J ournal of Catalysis2008，255，1：	1
14	Universality in heterogeneous catalysis显示文摘	Norskov J K Bligaard T Logadottir A	2002	Journal of Catalysis2002，209，2：	1
15	The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis显示文摘	Bligaard T Norskov J K Dahl S	2004	Journal of Catalysis2004，224，1：	1
16	Toward computational screening in heterogeneous catalysis: pareto-optimal methanation catalysts显示文摘	Andersson M P Bligaard T Kustov A	2006	Journal of Catalysis2006，239，2：	1
17	Towards the computational design of solid catalysts显示文摘	Norskov J K Bligaard T Rossmeisl J	2009	Nat Chem2009，1，1：	1
18	The Brbnsted-Evans- Polanyi relation and the volcano curve in heterogeneous catalysis 显示文摘	Bligaard T Norskov J K Dahl S	2004	J Cata12004，224，1：	1
19	Toward compu- tational screening in heterogeneous catalysis: pareto-optimal methanation catalysts 显示文摘	Andersson M P Bligaard T Kustov A L	2006	J Cata12006，239，2：	1
20	查看详情显示文摘	Lopez N Janssens T V W Clausen B S Xu Y Mavrikakis M Bligaard T N(φ)rskov J K		0，，：	1

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